[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid

C31H44N2O6 — CID 118872875

IUPAC[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid
SMILESC[C@]12CC[C@H](N(CCN3CCOCC3)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
InChIInChI=1S/C31H44N2O6/c1-29-9-7-22(33(28(35)36)12-11-32-13-15-37-16-14-32)17-21(29)4-5-24-23(29)8-10-30(2)25(18-26-31(24,30)39-26)20-3-6-27(34)38-19-20/h3,6,19,21-26H,4-5,7-18H2,1-2H3,(H,35,36)/t21-,22+,23+,24-,25-,26-,29+,30-,31-/m1/s1
InChIKeyKYBXIRFCZLMGOM-YNVWBWBNSA-N
MW540.70 g/mol
LogP4.58
Rot. Bonds5

About [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid

[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid (PubChem CID 118872875) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid.

Molecular Properties

Compound Name[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid
PubChem CID118872875
Molecular FormulaC31H44N2O6
Molecular Weight540.70 g/mol
Exact Mass540.32
IUPAC Name[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid
SMILESC[C@]12CC[C@H](N(CCN3CCOCC3)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
InChIInChI=1S/C31H44N2O6/c1-29-9-7-22(33(28(35)36)12-11-32-13-15-37-16-14-32)17-21(29)4-5-24-23(29)8-10-30(2)25(18-26-31(24,30)39-26)20-3-6-27(34)38-19-20/h3,6,19,21-26H,4-5,7-18H2,1-2H3,(H,35,36)/t21-,22+,23+,24-,25-,26-,29+,30-,31-/m1/s1
InChIKeyKYBXIRFCZLMGOM-YNVWBWBNSA-N
XLogP4.58
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid with MolForge

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Related Compounds

5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
4-[[7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid
CID 162962368
N-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-1-methylpyrrolidine-2-carboxamide
CID 118872437
[(1R,2R,4S,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 2-methylprop-2-enoate
CID 99573977
5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one;isoindole-1,3-dione
CID 88652111
[10,13,14-trimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 155395467
2-pyrrolidin-1-ylethyl N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N-methylcarbamate
CID 118872606
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methyl 2-morpholin-4-ylacetate
CID 147724076
5-(14,18-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)pyran-2-one
CID 73028865
N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 90009407
5-[(1R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 87401054

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid?
The IUPAC name of [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid (CID 118872875) is [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid.
What is the SMILES notation for [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid?
The canonical SMILES for [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid is C[C@]12CC[C@H](N(CCN3CCOCC3)C(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132.
What is the InChIKey of [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid?
The InChIKey is KYBXIRFCZLMGOM-YNVWBWBNSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-29-9-7-22(33(28(35)36)12-11-32-13-15-37-16-14-32)17-21(29)4-5-24-23(29)8-10-30(2)25(18-26-31(24,30)39-26)20-3-6-27(34)38-19-20/h3,6,19,21-26H,4-5,7-18H2,1-2H3,(H,35,36)/t21-,22+,23+,24-,25-,26-,29+,30-,31-/m1/s1.
What are the key properties of [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid?
[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid has a molecular weight of 540.70 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]-(2-morpholin-4-ylethyl)carbamic acid is sourced from PubChem (CID 118872875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).